N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide

C₂₁H₁₆N₂O₆S₂ — CID 151498877

About N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide

N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide (PubChem CID 151498877) has the molecular formula C₂₁H₁₆N₂O₆S₂ and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide
• PubChem CID: 151498877
• Molecular Formula: C₂₁H₁₆N₂O₆S₂
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.04
• IUPAC Name: N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide
• SMILES: O=[N+]([O-])c1ccccc1CS(=O)c1cccc(NS(=O)(=O)c2cc3ccccc3o2)c1
• InChI: InChI=1S/C21H16N2O6S2/c24-23(25)19-10-3-1-7-16(19)14-30(26)18-9-5-8-17(13-18)22-31(27,28)21-12-15-6-2-4-11-20(15)29-21/h1-13,22H,14H2
• InChIKey: PPZKFAIZHCVRNL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 119.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide?

The IUPAC name of N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide (CID 151498877) is N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide.

What is the SMILES notation for N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide?

The canonical SMILES for N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide is O=[N+]([O-])c1ccccc1CS(=O)c1cccc(NS(=O)(=O)c2cc3ccccc3o2)c1.

What is the InChIKey of N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide?

The InChIKey is PPZKFAIZHCVRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6S2/c24-23(25)19-10-3-1-7-16(19)14-30(26)18-9-5-8-17(13-18)22-31(27,28)21-12-15-6-2-4-11-20(15)29-21/h1-13,22H,14H2.

What are the key properties of N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide?

N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 456.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 151498877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151498877 — identifiers, structure, computed properties (public domain)

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